3-bromo-5-[3-(dimethylamino)propylsulfonyl]-4-methylbenzoic acid

C13H18BrNO4S — CID 114525765

IUPAC3-bromo-5-[3-(dimethylamino)propylsulfonyl]-4-methylbenzoic acid
SMILESCc1c(Br)cc(C(=O)O)cc1S(=O)(=O)CCCN(C)C
InChIInChI=1S/C13H18BrNO4S/c1-9-11(14)7-10(13(16)17)8-12(9)20(18,19)6-4-5-15(2)3/h7-8H,4-6H2,1-3H3,(H,16,17)
InChIKeyKVBAVTZKIAVLLT-UHFFFAOYSA-N
MW364.26 g/mol
LogP2.18
Rot. Bonds6

About 3-bromo-5-[3-(dimethylamino)propylsulfonyl]-4-methylbenzoic acid

3-bromo-5-[3-(dimethylamino)propylsulfonyl]-4-methylbenzoic acid (PubChem CID 114525765) has the molecular formula C13H18BrNO4S and a molecular weight of 364.26 g/mol. Its IUPAC name is 3-bromo-5-[3-(dimethylamino)propylsulfonyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-bromo-5-[3-(dimethylamino)propylsulfonyl]-4-methylbenzoic acid
PubChem CID114525765
Molecular FormulaC13H18BrNO4S
Molecular Weight364.26 g/mol
Exact Mass363.01
IUPAC Name3-bromo-5-[3-(dimethylamino)propylsulfonyl]-4-methylbenzoic acid
SMILESCc1c(Br)cc(C(=O)O)cc1S(=O)(=O)CCCN(C)C
InChIInChI=1S/C13H18BrNO4S/c1-9-11(14)7-10(13(16)17)8-12(9)20(18,19)6-4-5-15(2)3/h7-8H,4-6H2,1-3H3,(H,16,17)
InChIKeyKVBAVTZKIAVLLT-UHFFFAOYSA-N
XLogP2.18
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[3-(dimethylamino)propylsulfonyl]-4-methylbenzoic acid?
The IUPAC name of 3-bromo-5-[3-(dimethylamino)propylsulfonyl]-4-methylbenzoic acid (CID 114525765) is 3-bromo-5-[3-(dimethylamino)propylsulfonyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-bromo-5-[3-(dimethylamino)propylsulfonyl]-4-methylbenzoic acid?
The canonical SMILES for 3-bromo-5-[3-(dimethylamino)propylsulfonyl]-4-methylbenzoic acid is Cc1c(Br)cc(C(=O)O)cc1S(=O)(=O)CCCN(C)C.
What is the InChIKey of 3-bromo-5-[3-(dimethylamino)propylsulfonyl]-4-methylbenzoic acid?
The InChIKey is KVBAVTZKIAVLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4S/c1-9-11(14)7-10(13(16)17)8-12(9)20(18,19)6-4-5-15(2)3/h7-8H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 3-bromo-5-[3-(dimethylamino)propylsulfonyl]-4-methylbenzoic acid?
3-bromo-5-[3-(dimethylamino)propylsulfonyl]-4-methylbenzoic acid has a molecular weight of 364.26 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[3-(dimethylamino)propylsulfonyl]-4-methylbenzoic acid is sourced from PubChem (CID 114525765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).